MMsINC Database Search


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MMsINC code: MMs02992552

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccccc1C(=O)NCCOC

InChI:

InChI=1/C10H12ClNO2/c1-14-7-6-12-10(13)8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3226 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.40794	SlogP: 1.7162	Reactive groups: 0

Topological Properties
Globularity: 0.0294751	Sterimol/B1: 2.34556	Sterimol/B2: 3.00832	Sterimol/B3: 3.35207
Sterimol/B4: 6.03131	Sterimol/L: 13.36

Surface and Volume Properties
Accessible surface: 426.892	Positive charged surface: 274.367	Negative charged surface: 152.525	Volume: 198.5
Hydrophobic surface: 386.589	Hydrophilic surface: 40.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.